GENERAL INFO

Title: 000197649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1078.64036193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9829 -0.0692 -5.1038 5.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4610 -147.2190 -148.0521 3.3802 0.1416 -2.4474

JOB |

Energies

Energy Value Units
SCF Done: -1078.64009052 Eh
Zero-point correction 0.455223 Eh
Thermal correction to Energy 0.480454 Eh
Thermal correction to Enthalpy 0.481398 Eh
Thermal correction to Gibbs Free Energy 0.397570 Eh
Sum of electronic and zero-point Energies -1078.184868 Eh
Sum of electronic and thermal Energies -1078.159636 Eh
Sum of electronic and thermal Enthalpies -1078.158692 Eh
Sum of electronic and thermal Free Energies -1078.242520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9053 4.5400 2.3635 5.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4446 -145.2767 -149.0043 -2.7536 4.9369 -2.4602

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